methyl 3-hydroxy-4-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]benzoate

C18H14N4O5 — CID 136699981

IUPACmethyl 3-hydroxy-4-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)c(O)c1
InChIInChI=1S/C18H14N4O5/c1-27-18(24)12-5-6-15(16(23)10-12)19-17-8-7-14(20-21-17)11-3-2-4-13(9-11)22(25)26/h2-10,23H,1H3,(H,19,21)
InChIKeyISVILGSHCWSXFR-UHFFFAOYSA-N
MW366.33 g/mol
LogP3.29
Rot. Bonds5

About methyl 3-hydroxy-4-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]benzoate

methyl 3-hydroxy-4-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]benzoate (PubChem CID 136699981) has the molecular formula C18H14N4O5 and a molecular weight of 366.33 g/mol. Its IUPAC name is methyl 3-hydroxy-4-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]benzoate
PubChem CID136699981
Molecular FormulaC18H14N4O5
Molecular Weight366.33 g/mol
Exact Mass366.10
IUPAC Namemethyl 3-hydroxy-4-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)c(O)c1
InChIInChI=1S/C18H14N4O5/c1-27-18(24)12-5-6-15(16(23)10-12)19-17-8-7-14(20-21-17)11-3-2-4-13(9-11)22(25)26/h2-10,23H,1H3,(H,19,21)
InChIKeyISVILGSHCWSXFR-UHFFFAOYSA-N
XLogP3.29
TPSA127.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-hydroxy-4-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-cyano-2-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carboxylate
CID 108774245
1-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile
CID 108775297
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate
CID 108799749
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile
CID 108776482
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl 3-hydroxy-4-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzoate
CID 108778108
N-[6-(3-nitrophenyl)pyridazin-3-yl]-4-phenyl-1,3-thiazol-2-amine
CID 108779413
methyl 3-(6-aminopyridazin-3-yl)benzoate
CID 86682701
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
N-[3-(6-methoxypyridazin-3-yl)phenyl]-3-nitrobenzamide
CID 7422510

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]benzoate?
The IUPAC name of methyl 3-hydroxy-4-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]benzoate (CID 136699981) is methyl 3-hydroxy-4-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 3-hydroxy-4-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 3-hydroxy-4-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]benzoate is COC(=O)c1ccc(Nc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)c(O)c1.
What is the InChIKey of methyl 3-hydroxy-4-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]benzoate?
The InChIKey is ISVILGSHCWSXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5/c1-27-18(24)12-5-6-15(16(23)10-12)19-17-8-7-14(20-21-17)11-3-2-4-13(9-11)22(25)26/h2-10,23H,1H3,(H,19,21).
What are the key properties of methyl 3-hydroxy-4-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]benzoate?
methyl 3-hydroxy-4-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]benzoate has a molecular weight of 366.33 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]benzoate is sourced from PubChem (CID 136699981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).